312145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 24 24 24 25 25 26 26 28 29 30 30 30 31 31 31 15 29 21 27 23 28 17 22 26 31 27 29 10 12 17 19 14 16 32 13 14 15 15 33 34 20 21 24 22 35 18 36 37 18 38 39 40 41 42 23 25 26 43 23 44 45 46 27 28 47 48 49 30 50 51 52 53 54 55 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 10 17 12 19 2 1 10 9 16 14 32 2 1 13 11 21 20 24 2 1 15 1 11 12 35 1 1 21 2 13 26 43 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 3.7319 4.5841 7.8521 5.0498 8.1002 2.8602 5.49 2.8486 5.4862 6.3842 5.5021 4.5841 5.5021 6.3682 4.5921 7.1572 5.7119 6.7426 4.624 6.3682 4.5921 7.2342 7.2342 4.6361 6.3842 3.7319 5.4862 7.3722 2.8602 2 2.8486 7.1571 4.3705 3.9741 4.0522 7.5188 7.6961 7.3336 6.6185 4.9382 4.0895 4.3099 4.0522 4.9461 4.0992 4.3261 4.1359 3.3389 7.6582 1.6838 1.4667 2.3162 2.2287 2.8414 3.4686 0.1169 -2.4285 -1.6584 3.9492 0.62 -1.3668 -3.9492 1.6067 2.1893 1.6615 0.12 1.6684 -0.88 0.62 0.6268 2.3504 3.1998 3.2992 2.6959 -1.38 -1.3868 0.12 -0.88 -0.38 -2.4215 -0.8769 -2.9493 -2.5286 0.6068 0.0968 -2.3668 1.3078 2.2505 1.5576 0.9317 1.8468 2.657 3.4864 3.9067 3.2304 3.01 2.1614 -1.6917 0.1569 -0.07 -0.9169 -0.4066 -0.3973 -3.0788 0.6302 -0.2194 -0.4365 -2.3596 -2.9867 -2.3739 8 8 5 6 5 6 8 8 6 8 3 3 9 10 13 15 20 20 21 25 23 28 19 32 24 1 23 25 26 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 921 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C000000000000000000000000000001A2000000244080000000000048C18000001A00000000000F14A09802220C80000440880288D288020208002420000088014408C80D27368C341E821960A5E0110AA987CBEEFCEF80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,3<I>R</I>,5<I>S</I>,9<I>R</I>,18<I>S</I>)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0<SUP>2,10</SUP>.0<SUP>5,9</SUP>.0<SUP>15,19</SUP>]nonadeca-2(10),12(19),14-trien-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-tris(oxidanylidene)-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,3R,5S,9R,18S)-6,11,16-triketo-18-(methoxymethyl)-1,5-dimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QDLHCMPXEPAAMD-QAIWCSMKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.14711772 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.14711772 31 5 5 0 0 0 0 0 1 -1